REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND LCDFMVSGPI ISIVYEGTDA ISKIRRLQGN TNPLASAPGT DATA SEQUENCE IRGDLANDIR ENLIHASDSE DSAVDEISIW FP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.042 176.000 0.069 0.000 1.003 2 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 2 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 3 R N 0.041 120.572 120.500 0.053 0.000 2.803 3 R HA 0.803 5.143 4.340 0.000 0.000 0.276 3 R C -1.185 175.140 176.300 0.042 0.000 0.978 3 R CA -0.708 55.423 56.100 0.050 0.000 0.939 3 R CB 2.518 32.842 30.300 0.039 0.000 1.179 3 R HN 0.720 nan 8.270 nan 0.000 0.472 4 T N 1.367 115.947 114.554 0.043 0.000 2.896 4 T HA 0.390 4.741 4.350 0.000 0.000 0.297 4 T C -1.692 173.059 174.700 0.085 0.000 1.108 4 T CA -0.681 61.447 62.100 0.047 0.000 1.004 4 T CB 1.352 70.212 68.868 -0.013 0.000 1.159 4 T HN 0.240 nan 8.240 nan 0.000 0.499 5 L N 4.534 125.832 121.223 0.124 0.000 2.307 5 L HA 0.785 5.125 4.340 0.000 0.000 0.284 5 L C -1.290 175.684 176.870 0.173 0.000 1.023 5 L CA -0.526 54.414 54.840 0.166 0.000 0.810 5 L CB 1.215 43.431 42.059 0.261 0.000 1.231 5 L HN 0.498 nan 8.230 nan 0.000 0.423 6 V N 6.207 126.195 119.914 0.122 0.000 2.604 6 V HA 0.484 4.604 4.120 0.000 0.000 0.305 6 V C -0.070 176.030 176.094 0.011 0.000 1.043 6 V CA -0.643 61.733 62.300 0.128 0.000 0.888 6 V CB 2.307 34.260 31.823 0.218 0.000 0.995 6 V HN 0.616 nan 8.190 nan 0.000 0.429 7 L N 5.410 126.648 121.223 0.025 0.000 2.305 7 L HA 0.553 4.893 4.340 0.000 0.000 0.284 7 L C -0.583 176.292 176.870 0.007 0.000 1.013 7 L CA -0.618 54.138 54.840 -0.140 0.000 0.819 7 L CB 1.706 43.576 42.059 -0.315 0.000 1.227 7 L HN 0.403 nan 8.230 nan 0.000 0.417 8 I N 3.601 124.190 120.570 0.032 0.000 2.352 8 I HA 0.219 4.390 4.170 0.000 0.000 0.290 8 I C 0.373 176.584 176.117 0.155 0.000 1.036 8 I CA -0.270 61.089 61.300 0.098 0.000 1.336 8 I CB 0.937 39.001 38.000 0.108 0.000 1.407 8 I HN 0.580 nan 8.210 nan 0.000 0.497 9 K N 7.475 127.962 120.400 0.146 0.000 2.087 9 K HA 0.318 4.638 4.320 0.000 0.000 0.255 9 K C -1.623 175.091 176.600 0.190 0.000 0.988 9 K CA -1.463 54.898 56.287 0.124 0.000 0.915 9 K CB 0.771 33.392 32.500 0.201 0.000 1.043 9 K HN 0.174 nan 8.250 nan 0.000 0.457 10 P HA -0.252 nan 4.420 nan 0.000 0.217 10 P C 0.529 177.948 177.300 0.200 0.000 1.148 10 P CA 1.476 64.578 63.100 0.003 0.000 0.834 10 P CB 0.073 31.534 31.700 -0.397 0.000 0.783 11 D N -0.864 119.714 120.400 0.297 0.000 2.312 11 D HA -0.077 4.564 4.640 0.000 0.000 0.211 11 D C 1.677 178.087 176.300 0.183 0.000 0.964 11 D CA 1.107 55.290 54.000 0.305 0.000 0.877 11 D CB -0.841 40.174 40.800 0.359 0.000 0.924 11 D HN 0.118 nan 8.370 nan 0.000 0.515 12 A N 0.429 123.340 122.820 0.151 0.000 1.898 12 A HA -0.040 4.281 4.320 0.000 0.000 0.216 12 A C 1.958 179.483 177.584 -0.097 0.000 1.181 12 A CA 0.859 52.884 52.037 -0.021 0.000 0.620 12 A CB -1.031 17.885 19.000 -0.140 0.000 0.819 12 A HN 0.191 nan 8.150 nan 0.000 0.442 13 F N -0.065 119.924 119.950 0.065 0.000 2.234 13 F HA -0.045 4.482 4.527 0.000 0.000 0.299 13 F C 2.254 178.091 175.800 0.061 0.000 1.087 13 F CA 1.413 59.456 58.000 0.071 0.000 1.340 13 F CB -0.327 38.723 39.000 0.084 0.000 1.031 13 F HN 0.316 nan 8.300 nan 0.000 0.500 14 E N 0.838 121.174 120.200 0.227 0.000 2.268 14 E HA -0.114 4.236 4.350 0.000 0.000 0.195 14 E C 1.458 178.116 176.600 0.097 0.000 0.995 14 E CA 1.127 57.615 56.400 0.148 0.000 0.836 14 E CB -0.048 29.738 29.700 0.143 0.000 0.763 14 E HN 0.306 nan 8.360 nan 0.000 0.491 15 R N -0.803 119.741 120.500 0.074 0.000 2.508 15 R HA 0.292 4.632 4.340 0.000 0.000 0.300 15 R C -0.298 176.009 176.300 0.012 0.000 0.970 15 R CA 0.538 56.662 56.100 0.040 0.000 1.102 15 R CB 0.600 30.920 30.300 0.034 0.000 1.246 15 R HN -0.076 nan 8.270 nan 0.000 0.539 16 S N 0.956 116.658 115.700 0.003 0.000 3.628 16 S HA -0.139 4.331 4.470 0.000 0.000 0.373 16 S C 0.351 174.919 174.600 -0.054 0.000 0.968 16 S CA 0.507 58.691 58.200 -0.027 0.000 1.215 16 S CB -1.208 61.993 63.200 0.003 0.000 0.912 16 S HN 0.404 nan 8.310 nan 0.000 0.495 17 L N -0.565 120.603 121.223 -0.092 0.000 2.959 17 L HA 0.184 4.524 4.340 0.000 0.000 0.259 17 L C 1.777 178.573 176.870 -0.123 0.000 1.185 17 L CA -0.082 54.711 54.840 -0.079 0.000 0.998 17 L CB 0.391 42.422 42.059 -0.048 0.000 1.337 17 L HN 0.344 nan 8.230 nan 0.000 0.555 18 V N 0.517 120.302 119.914 -0.215 0.000 2.255 18 V HA -0.328 3.792 4.120 0.000 0.000 0.247 18 V C 2.733 178.766 176.094 -0.102 0.000 1.051 18 V CA 2.249 64.403 62.300 -0.245 0.000 1.018 18 V CB -0.763 30.811 31.823 -0.415 0.000 0.641 18 V HN 0.557 nan 8.190 nan 0.000 0.445 19 A N 0.054 122.831 122.820 -0.071 0.000 1.902 19 A HA -0.279 4.041 4.320 0.000 0.000 0.217 19 A C 2.210 179.784 177.584 -0.016 0.000 1.181 19 A CA 2.131 54.153 52.037 -0.026 0.000 0.623 19 A CB -0.588 18.401 19.000 -0.019 0.000 0.818 19 A HN 0.622 nan 8.150 nan 0.000 0.443 20 E N 0.279 120.463 120.200 -0.026 0.000 2.070 20 E HA -0.200 4.150 4.350 0.000 0.000 0.197 20 E C 1.664 178.257 176.600 -0.012 0.000 1.004 20 E CA 1.898 58.288 56.400 -0.017 0.000 0.805 20 E CB -0.409 29.279 29.700 -0.021 0.000 0.744 20 E HN 0.639 nan 8.360 nan 0.000 0.451 21 I N -0.119 120.440 120.570 -0.018 0.000 2.133 21 I HA -0.284 3.886 4.170 0.000 0.000 0.238 21 I C 2.617 178.742 176.117 0.014 0.000 1.074 21 I CA 1.484 62.780 61.300 -0.006 0.000 1.342 21 I CB -0.310 37.685 38.000 -0.008 0.000 1.053 21 I HN 0.201 nan 8.210 nan 0.000 0.404 22 M N 0.382 120.003 119.600 0.036 0.000 2.195 22 M HA -0.176 4.305 4.480 0.000 0.000 0.260 22 M C 2.330 178.663 176.300 0.056 0.000 1.066 22 M CA 1.944 57.297 55.300 0.089 0.000 1.089 22 M CB -0.963 31.703 32.600 0.110 0.000 1.377 22 M HN 0.449 nan 8.290 nan 0.000 0.411 23 G N 0.366 109.183 108.800 0.028 0.000 2.440 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 23 G C 1.635 176.540 174.900 0.009 0.000 1.154 23 G CA 0.756 45.867 45.100 0.018 0.000 0.767 23 G HN 0.402 nan 8.290 nan 0.000 0.552 24 R N -0.231 120.269 120.500 -0.000 0.000 2.115 24 R HA 0.124 4.464 4.340 0.000 0.000 0.230 24 R C 2.547 178.842 176.300 -0.009 0.000 1.111 24 R CA 0.833 56.930 56.100 -0.006 0.000 0.976 24 R CB -0.264 30.030 30.300 -0.010 0.000 0.870 24 R HN 0.412 nan 8.270 nan 0.000 0.445 25 I N 0.231 120.777 120.570 -0.041 0.000 2.233 25 I HA -0.213 3.957 4.170 0.000 0.000 0.243 25 I C 2.482 178.595 176.117 -0.007 0.000 1.093 25 I CA 1.145 62.392 61.300 -0.088 0.000 1.380 25 I CB -0.334 37.414 38.000 -0.419 0.000 1.067 25 I HN 0.219 nan 8.210 nan 0.000 0.413 26 E N 1.789 121.996 120.200 0.012 0.000 2.097 26 E HA -0.282 4.068 4.350 0.000 0.000 0.196 26 E C 2.085 178.690 176.600 0.009 0.000 1.000 26 E CA 1.610 58.039 56.400 0.048 0.000 0.804 26 E CB 0.080 29.818 29.700 0.065 0.000 0.740 26 E HN 0.374 nan 8.360 nan 0.000 0.454 27 K N -0.026 120.373 120.400 -0.002 0.000 2.217 27 K HA -0.115 4.205 4.320 0.000 0.000 0.202 27 K C 1.991 178.561 176.600 -0.050 0.000 1.051 27 K CA 1.026 57.300 56.287 -0.021 0.000 0.952 27 K CB 0.040 32.532 32.500 -0.013 0.000 0.736 27 K HN -0.118 nan 8.250 nan 0.000 0.453 28 K N 1.095 121.471 120.400 -0.041 0.000 2.504 28 K HA -0.091 4.229 4.320 0.000 0.000 0.195 28 K C -0.068 176.332 176.600 -0.335 0.000 1.036 28 K CA 0.505 56.733 56.287 -0.099 0.000 0.984 28 K CB -0.121 32.420 32.500 0.069 0.000 0.788 28 K HN 0.053 nan 8.250 nan 0.000 0.488 29 N N -0.916 117.636 118.700 -0.246 0.000 2.920 29 N HA -0.182 4.558 4.740 0.000 0.000 0.247 29 N C -1.487 173.782 175.510 -0.401 0.000 1.123 29 N CA 0.432 53.314 53.050 -0.279 0.000 0.711 29 N CB -1.849 36.474 38.487 -0.274 0.000 1.065 29 N HN 0.168 nan 8.380 nan 0.000 0.554 30 F N 0.707 120.628 119.950 -0.049 0.000 2.399 30 F HA 0.473 5.000 4.527 0.000 0.000 0.334 30 F C 1.178 177.044 175.800 0.110 0.000 1.097 30 F CA -0.517 57.477 58.000 -0.010 0.000 1.076 30 F CB 0.915 39.825 39.000 -0.150 0.000 1.162 30 F HN -0.317 nan 8.300 nan 0.000 0.495 31 K N 3.387 123.993 120.400 0.343 0.000 2.130 31 K HA 0.454 4.774 4.320 0.000 0.000 0.268 31 K C -0.385 176.387 176.600 0.287 0.000 0.983 31 K CA -0.446 55.992 56.287 0.252 0.000 0.893 31 K CB 1.427 34.009 32.500 0.136 0.000 1.066 31 K HN 0.544 nan 8.250 nan 0.000 0.450 32 I N 2.421 123.087 120.570 0.160 0.000 2.441 32 I HA -0.012 4.158 4.170 0.000 0.000 0.287 32 I C 1.153 177.234 176.117 -0.059 0.000 1.049 32 I CA -0.151 61.120 61.300 -0.047 0.000 1.381 32 I CB 0.856 38.813 38.000 -0.072 0.000 1.409 32 I HN 0.240 nan 8.210 nan 0.000 0.523 33 V N 3.980 123.814 119.914 -0.133 0.000 3.455 33 V HA 0.105 4.225 4.120 0.000 0.000 0.250 33 V C 0.334 176.316 176.094 -0.186 0.000 1.230 33 V CA 0.646 62.876 62.300 -0.118 0.000 1.105 33 V CB 0.556 32.318 31.823 -0.102 0.000 0.850 33 V HN 0.907 nan 8.190 nan 0.000 0.461 34 S N -0.601 114.927 115.700 -0.288 0.000 2.578 34 S HA 0.706 5.177 4.470 0.000 0.000 0.272 34 S C -1.158 173.279 174.600 -0.271 0.000 1.145 34 S CA -0.626 57.385 58.200 -0.315 0.000 0.835 34 S CB 2.288 65.184 63.200 -0.506 0.000 1.104 34 S HN 0.123 nan 8.310 nan 0.000 0.458 35 M N 1.571 121.167 119.600 -0.006 0.000 2.365 35 M HA 0.566 5.046 4.480 0.000 0.000 0.287 35 M C -2.259 174.209 176.300 0.279 0.000 1.154 35 M CA -0.289 55.111 55.300 0.167 0.000 0.941 35 M CB 2.100 34.730 32.600 0.050 0.000 1.704 35 M HN 0.887 nan 8.290 nan 0.000 0.479 36 K N 3.522 124.102 120.400 0.301 0.000 2.482 36 K HA 0.427 4.747 4.320 0.000 0.000 0.251 36 K C -2.055 174.537 176.600 -0.012 0.000 0.936 36 K CA -0.513 55.794 56.287 0.032 0.000 0.791 36 K CB 1.939 34.325 32.500 -0.190 0.000 1.213 36 K HN 0.678 nan 8.250 nan 0.000 0.428 37 F N 3.824 123.657 119.950 -0.195 0.000 2.404 37 F HA 0.440 4.968 4.527 0.000 0.000 0.345 37 F C -1.351 174.285 175.800 -0.274 0.000 1.110 37 F CA -0.318 57.618 58.000 -0.107 0.000 1.130 37 F CB 0.627 39.603 39.000 -0.040 0.000 1.129 37 F HN 0.449 nan 8.300 nan 0.000 0.500 38 W N 5.554 126.324 121.300 -0.884 0.000 2.424 38 W HA 0.314 4.974 4.660 0.000 0.000 0.318 38 W C 0.972 176.874 176.519 -1.027 0.000 1.016 38 W CA -0.549 56.390 57.345 -0.677 0.000 1.268 38 W CB 1.599 30.851 29.460 -0.346 0.000 1.297 38 W HN 0.640 nan 8.180 nan 0.000 0.428 39 S N 1.316 116.688 115.700 -0.547 0.000 2.419 39 S HA -0.108 4.362 4.470 0.000 0.000 0.233 39 S C 0.606 175.065 174.600 -0.235 0.000 1.016 39 S CA 0.858 58.841 58.200 -0.361 0.000 0.974 39 S CB 0.121 63.324 63.200 0.006 0.000 0.786 39 S HN 0.450 nan 8.310 nan 0.000 0.492 40 K N 0.390 120.718 120.400 -0.119 0.000 2.616 40 K HA 0.562 4.882 4.320 0.000 0.000 0.255 40 K C -1.249 175.332 176.600 -0.032 0.000 0.995 40 K CA -0.281 55.947 56.287 -0.097 0.000 0.860 40 K CB 1.467 33.925 32.500 -0.070 0.000 1.264 40 K HN 0.198 nan 8.250 nan 0.000 0.451 41 A N 4.902 127.649 122.820 -0.121 0.000 2.440 41 A HA 0.434 4.755 4.320 0.000 0.000 0.251 41 A C -2.282 175.178 177.584 -0.207 0.000 1.089 41 A CA -1.119 50.775 52.037 -0.238 0.000 0.779 41 A CB -0.312 18.471 19.000 -0.360 0.000 1.022 41 A HN 0.519 nan 8.150 nan 0.000 0.492 42 P HA 0.031 nan 4.420 nan 0.000 0.265 42 P C 0.798 177.974 177.300 -0.207 0.000 1.187 42 P CA -0.044 62.952 63.100 -0.174 0.000 0.766 42 P CB 0.468 32.058 31.700 -0.184 0.000 0.820 43 R N 3.824 124.242 120.500 -0.136 0.000 2.092 43 R HA -0.138 4.202 4.340 0.000 0.000 0.231 43 R C 1.640 177.869 176.300 -0.118 0.000 1.119 43 R CA 1.599 57.629 56.100 -0.118 0.000 0.970 43 R CB -0.331 29.923 30.300 -0.076 0.000 0.864 43 R HN 0.543 nan 8.270 nan 0.000 0.440 44 N N 0.715 119.344 118.700 -0.118 0.000 2.331 44 N HA -0.183 4.558 4.740 0.000 0.000 0.180 44 N C 1.882 177.288 175.510 -0.172 0.000 1.019 44 N CA 0.733 53.722 53.050 -0.100 0.000 0.881 44 N CB -0.306 38.129 38.487 -0.087 0.000 0.972 44 N HN 0.197 nan 8.380 nan 0.000 0.435 45 L N 1.102 122.150 121.223 -0.293 0.000 2.017 45 L HA -0.059 4.281 4.340 0.000 0.000 0.208 45 L C 2.295 178.886 176.870 -0.465 0.000 1.073 45 L CA 1.142 55.671 54.840 -0.518 0.000 0.745 45 L CB -0.367 41.222 42.059 -0.784 0.000 0.894 45 L HN 0.030 nan 8.230 nan 0.000 0.432 46 I N -0.405 119.987 120.570 -0.297 0.000 2.226 46 I HA -0.264 3.906 4.170 0.000 0.000 0.245 46 I C 2.461 178.612 176.117 0.056 0.000 1.100 46 I CA 1.419 62.664 61.300 -0.091 0.000 1.374 46 I CB -1.026 36.947 38.000 -0.044 0.000 1.057 46 I HN 0.427 nan 8.210 nan 0.000 0.413 47 E N -0.148 120.072 120.200 0.032 0.000 2.107 47 E HA -0.207 4.143 4.350 0.000 0.000 0.191 47 E C 2.172 178.882 176.600 0.183 0.000 0.982 47 E CA 0.681 57.194 56.400 0.189 0.000 0.809 47 E CB 0.043 29.849 29.700 0.177 0.000 0.756 47 E HN 0.411 nan 8.360 nan 0.000 0.459 48 Q N -0.019 119.794 119.800 0.021 0.000 2.050 48 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 48 Q C 2.048 178.033 176.000 -0.024 0.000 0.980 48 Q CA 1.610 57.399 55.803 -0.023 0.000 0.840 48 Q CB -0.630 28.038 28.738 -0.117 0.000 0.898 48 Q HN 0.463 nan 8.270 nan 0.000 0.424 49 H N -0.793 118.172 119.070 -0.175 0.000 2.390 49 H HA -0.167 4.390 4.556 0.000 0.000 0.298 49 H C 0.528 175.702 175.328 -0.257 0.000 1.106 49 H CA 1.696 57.598 56.048 -0.243 0.000 1.297 49 H CB -0.057 29.535 29.762 -0.284 0.000 1.375 49 H HN 0.256 nan 8.280 nan 0.000 0.509 50 Y N 0.594 121.019 120.300 0.208 0.000 2.658 50 Y HA 0.098 4.648 4.550 0.000 0.000 0.276 50 Y C 1.709 177.850 175.900 0.402 0.000 1.167 50 Y CA -0.342 57.958 58.100 0.334 0.000 1.230 50 Y CB 0.296 38.987 38.460 0.385 0.000 1.144 50 Y HN 0.296 nan 8.280 nan 0.000 0.529 51 K N 0.104 120.678 120.400 0.289 0.000 2.144 51 K HA -0.285 4.035 4.320 0.000 0.000 0.209 51 K C 0.871 177.503 176.600 0.053 0.000 1.047 51 K CA 2.307 58.672 56.287 0.131 0.000 0.927 51 K CB -0.334 32.190 32.500 0.041 0.000 0.716 51 K HN 0.410 nan 8.250 nan 0.000 0.454 52 E N -0.013 120.243 120.200 0.093 0.000 2.478 52 E HA -0.085 4.265 4.350 0.000 0.000 0.198 52 E C 1.253 177.750 176.600 -0.171 0.000 1.046 52 E CA 0.542 56.910 56.400 -0.055 0.000 0.870 52 E CB 0.023 29.674 29.700 -0.082 0.000 0.818 52 E HN 0.504 nan 8.360 nan 0.000 0.527 53 H N -1.032 118.083 119.070 0.075 0.000 2.652 53 H HA 0.120 4.677 4.556 0.000 0.000 0.274 53 H C 1.998 177.106 175.328 -0.368 0.000 1.021 53 H CA 0.713 56.802 56.048 0.068 0.000 1.187 53 H CB 0.680 30.698 29.762 0.425 0.000 1.505 53 H HN 0.149 nan 8.280 nan 0.000 0.530 54 S N 1.325 116.604 115.700 -0.702 0.000 2.413 54 S HA -0.205 4.265 4.470 0.000 0.000 0.237 54 S C 1.572 175.731 174.600 -0.734 0.000 1.044 54 S CA 1.396 58.790 58.200 -1.343 0.000 1.024 54 S CB -0.096 62.664 63.200 -0.734 0.000 0.829 54 S HN 0.449 nan 8.310 nan 0.000 0.475 55 E N 1.113 121.073 120.200 -0.400 0.000 2.435 55 E HA 0.079 4.429 4.350 0.000 0.000 0.195 55 E C 0.243 176.711 176.600 -0.220 0.000 1.029 55 E CA 0.249 56.499 56.400 -0.250 0.000 0.865 55 E CB -0.258 29.338 29.700 -0.173 0.000 0.833 55 E HN 0.626 nan 8.360 nan 0.000 0.510 56 Q N 1.052 120.678 119.800 -0.290 0.000 2.299 56 Q HA 0.161 4.501 4.340 0.000 0.000 0.246 56 Q C 1.402 177.184 176.000 -0.364 0.000 0.935 56 Q CA -0.014 55.554 55.803 -0.392 0.000 0.887 56 Q CB 1.298 29.566 28.738 -0.784 0.000 1.223 56 Q HN 0.070 nan 8.270 nan 0.000 0.439 57 S N 1.722 117.284 115.700 -0.230 0.000 2.368 57 S HA -0.292 4.178 4.470 0.000 0.000 0.226 57 S C 1.704 176.281 174.600 -0.037 0.000 1.044 57 S CA 2.196 60.351 58.200 -0.076 0.000 1.062 57 S CB -0.970 62.239 63.200 0.015 0.000 0.931 57 S HN 0.742 nan 8.310 nan 0.000 0.440 58 Y N 0.280 120.631 120.300 0.084 0.000 2.616 58 Y HA 0.307 4.857 4.550 0.000 0.000 0.296 58 Y C 1.812 177.754 175.900 0.071 0.000 1.154 58 Y CA -0.647 57.484 58.100 0.052 0.000 1.325 58 Y CB -1.140 37.329 38.460 0.015 0.000 1.007 58 Y HN 0.251 nan 8.280 nan 0.000 0.542 59 F N 1.849 121.659 119.950 -0.234 0.000 2.236 59 F HA -0.238 4.289 4.527 0.000 0.000 0.302 59 F C 1.661 177.475 175.800 0.023 0.000 1.073 59 F CA 1.688 59.641 58.000 -0.079 0.000 1.336 59 F CB -0.179 38.738 39.000 -0.138 0.000 1.040 59 F HN 0.094 nan 8.300 nan 0.000 0.507 60 N N 0.580 119.299 118.700 0.032 0.000 2.148 60 N HA -0.150 4.590 4.740 0.000 0.000 0.186 60 N C 1.477 176.952 175.510 -0.059 0.000 1.031 60 N CA 1.560 54.586 53.050 -0.040 0.000 0.848 60 N CB -0.650 37.864 38.487 0.044 0.000 1.005 60 N HN 0.328 nan 8.380 nan 0.000 0.427 61 D N 0.941 121.347 120.400 0.010 0.000 2.144 61 D HA -0.132 4.509 4.640 0.000 0.000 0.199 61 D C 2.037 178.346 176.300 0.016 0.000 0.984 61 D CA 0.403 54.416 54.000 0.021 0.000 0.834 61 D CB -0.181 40.641 40.800 0.036 0.000 0.955 61 D HN 0.114 nan 8.370 nan 0.000 0.465 62 L N 1.166 122.376 121.223 -0.022 0.000 1.970 62 L HA -0.186 4.155 4.340 0.000 0.000 0.212 62 L C 2.381 179.196 176.870 -0.092 0.000 1.071 62 L CA 1.730 56.524 54.840 -0.077 0.000 0.751 62 L CB -0.949 40.994 42.059 -0.193 0.000 0.889 62 L HN 0.051 nan 8.230 nan 0.000 0.432 63 C N -0.076 119.066 119.300 -0.264 0.000 2.413 63 C HA -0.152 4.308 4.460 0.000 0.000 0.277 63 C C 2.349 177.276 174.990 -0.104 0.000 1.265 63 C CA 0.719 59.607 59.018 -0.216 0.000 1.752 63 C CB -1.280 26.242 27.740 -0.362 0.000 1.998 63 C HN 0.618 nan 8.230 nan 0.000 0.489 64 D N 0.161 120.522 120.400 -0.065 0.000 2.087 64 D HA -0.153 4.487 4.640 0.000 0.000 0.192 64 D C 1.750 178.060 176.300 0.016 0.000 0.993 64 D CA 1.247 55.237 54.000 -0.017 0.000 0.828 64 D CB -0.660 40.147 40.800 0.012 0.000 0.968 64 D HN 0.557 nan 8.370 nan 0.000 0.448 65 F N 0.838 120.746 119.950 -0.069 0.000 2.091 65 F HA -0.230 4.297 4.527 0.000 0.000 0.299 65 F C 2.074 177.848 175.800 -0.043 0.000 1.103 65 F CA 1.307 59.277 58.000 -0.050 0.000 1.228 65 F CB -0.087 38.880 39.000 -0.056 0.000 0.984 65 F HN -0.146 nan 8.300 nan 0.000 0.477 66 M N 0.805 120.212 119.600 -0.323 0.000 2.632 66 M HA -0.016 4.464 4.480 0.000 0.000 0.256 66 M C 1.590 177.715 176.300 -0.292 0.000 1.080 66 M CA 0.957 56.026 55.300 -0.385 0.000 1.084 66 M CB -1.077 31.469 32.600 -0.091 0.000 1.439 66 M HN 0.337 nan 8.290 nan 0.000 0.509 67 V N -3.264 116.516 119.914 -0.223 0.000 3.380 67 V HA 0.185 4.305 4.120 0.000 0.000 0.307 67 V C 1.640 177.637 176.094 -0.162 0.000 1.434 67 V CA 0.611 62.805 62.300 -0.177 0.000 1.075 67 V CB -0.652 31.097 31.823 -0.124 0.000 0.954 67 V HN 0.392 nan 8.190 nan 0.000 0.444 68 S N -0.087 115.498 115.700 -0.192 0.000 2.603 68 S HA 0.561 5.031 4.470 0.000 0.000 0.220 68 S C 0.869 175.393 174.600 -0.126 0.000 0.967 68 S CA 0.611 58.738 58.200 -0.122 0.000 0.920 68 S CB -0.029 63.132 63.200 -0.064 0.000 0.773 68 S HN 1.267 nan 8.310 nan 0.000 0.529 69 G N 0.473 109.158 108.800 -0.191 0.000 2.489 69 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 69 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 69 G C -3.577 171.147 174.900 -0.294 0.000 1.311 69 G CA -1.115 43.876 45.100 -0.183 0.000 0.813 69 G HN 0.111 nan 8.290 nan 0.000 0.480 70 P HA 0.624 nan 4.420 nan 0.000 0.274 70 P C -0.558 176.293 177.300 -0.748 0.000 1.256 70 P CA -0.285 62.355 63.100 -0.767 0.000 0.795 70 P CB 1.012 32.022 31.700 -1.151 0.000 1.038 71 I N 0.251 120.438 120.570 -0.637 0.000 2.775 71 I HA 0.346 4.516 4.170 0.000 0.000 0.295 71 I C -0.748 175.347 176.117 -0.036 0.000 1.287 71 I CA -0.646 60.526 61.300 -0.213 0.000 1.029 71 I CB 2.079 39.922 38.000 -0.262 0.000 1.282 71 I HN 0.124 nan 8.210 nan 0.000 0.426 72 I N 4.323 125.009 120.570 0.192 0.000 2.378 72 I HA 0.293 4.464 4.170 0.000 0.000 0.291 72 I C -0.070 176.079 176.117 0.054 0.000 0.992 72 I CA -0.419 61.018 61.300 0.228 0.000 1.154 72 I CB 2.032 40.243 38.000 0.353 0.000 1.315 72 I HN 0.510 nan 8.210 nan 0.000 0.448 73 S N 7.254 123.002 115.700 0.080 0.000 2.457 73 S HA 0.761 5.231 4.470 0.000 0.000 0.289 73 S C -0.602 174.123 174.600 0.207 0.000 1.163 73 S CA -0.652 57.508 58.200 -0.066 0.000 1.078 73 S CB 1.016 64.089 63.200 -0.211 0.000 0.987 73 S HN 0.447 nan 8.310 nan 0.000 0.482 74 I N 2.472 123.085 120.570 0.071 0.000 2.498 74 I HA 0.380 4.550 4.170 0.000 0.000 0.290 74 I C -0.950 175.061 176.117 -0.177 0.000 1.032 74 I CA -1.246 59.993 61.300 -0.101 0.000 1.073 74 I CB 2.291 40.094 38.000 -0.328 0.000 1.251 74 I HN 0.370 nan 8.210 nan 0.000 0.426 75 V N 6.289 126.011 119.914 -0.319 0.000 2.350 75 V HA 0.316 4.436 4.120 0.000 0.000 0.276 75 V C -0.563 175.334 176.094 -0.328 0.000 1.028 75 V CA -0.429 61.710 62.300 -0.267 0.000 0.860 75 V CB 0.603 32.236 31.823 -0.317 0.000 0.990 75 V HN 0.443 nan 8.190 nan 0.000 0.453 76 Y N 2.806 123.080 120.300 -0.044 0.000 2.376 76 Y HA 0.563 5.113 4.550 0.000 0.000 0.325 76 Y C 0.494 176.392 175.900 -0.004 0.000 1.199 76 Y CA -0.335 57.748 58.100 -0.029 0.000 1.206 76 Y CB 1.594 39.992 38.460 -0.105 0.000 1.229 76 Y HN 0.585 nan 8.280 nan 0.000 0.480 77 E N 0.656 121.034 120.200 0.297 0.000 2.293 77 E HA 0.689 5.039 4.350 0.000 0.000 0.270 77 E C -0.972 175.847 176.600 0.366 0.000 0.879 77 E CA -0.673 55.863 56.400 0.227 0.000 0.756 77 E CB 2.137 31.919 29.700 0.137 0.000 1.208 77 E HN 0.855 nan 8.360 nan 0.000 0.428 78 G N 1.066 110.054 108.800 0.313 0.000 2.328 78 G HA2 0.057 4.017 3.960 0.000 0.000 0.299 78 G HA3 0.057 4.017 3.960 0.000 0.000 0.299 78 G C -1.044 174.017 174.900 0.268 0.000 1.435 78 G CA -0.863 44.438 45.100 0.335 0.000 0.865 78 G HN 0.365 nan 8.290 nan 0.000 0.601 79 T N 2.004 116.656 114.554 0.164 0.000 2.793 79 T HA 0.341 4.691 4.350 0.000 0.000 0.289 79 T C 0.399 175.204 174.700 0.177 0.000 0.956 79 T CA 1.468 63.639 62.100 0.119 0.000 1.177 79 T CB 0.118 69.017 68.868 0.050 0.000 0.897 79 T HN 0.662 nan 8.240 nan 0.000 0.533 80 D N 1.546 122.025 120.400 0.131 0.000 2.837 80 D HA -0.236 4.405 4.640 0.000 0.000 0.230 80 D C 1.298 177.676 176.300 0.129 0.000 1.152 80 D CA 0.794 54.860 54.000 0.109 0.000 0.736 80 D CB -1.092 39.763 40.800 0.092 0.000 1.084 80 D HN 0.710 nan 8.370 nan 0.000 0.429 81 A N 0.103 123.007 122.820 0.140 0.000 1.892 81 A HA -0.225 4.096 4.320 0.000 0.000 0.218 81 A C 2.390 179.865 177.584 -0.181 0.000 1.188 81 A CA 1.734 53.728 52.037 -0.071 0.000 0.631 81 A CB -0.425 18.525 19.000 -0.084 0.000 0.822 81 A HN 0.499 nan 8.150 nan 0.000 0.447 82 I N 0.525 121.055 120.570 -0.067 0.000 2.099 82 I HA -0.300 3.870 4.170 0.000 0.000 0.239 82 I C 2.939 179.022 176.117 -0.057 0.000 1.066 82 I CA 1.961 63.224 61.300 -0.061 0.000 1.324 82 I CB -0.580 37.412 38.000 -0.013 0.000 1.037 82 I HN 0.531 nan 8.210 nan 0.000 0.401 83 S N 0.563 116.253 115.700 -0.017 0.000 2.387 83 S HA -0.138 4.332 4.470 0.000 0.000 0.226 83 S C 1.968 176.564 174.600 -0.006 0.000 1.026 83 S CA 0.768 58.965 58.200 -0.006 0.000 0.972 83 S CB -0.311 62.897 63.200 0.014 0.000 0.814 83 S HN 0.334 nan 8.310 nan 0.000 0.477 84 K N 1.070 121.479 120.400 0.015 0.000 2.025 84 K HA 0.196 4.516 4.320 0.000 0.000 0.207 84 K C 1.986 178.574 176.600 -0.021 0.000 1.049 84 K CA 1.530 57.853 56.287 0.060 0.000 0.933 84 K CB -0.374 32.276 32.500 0.249 0.000 0.714 84 K HN 0.364 nan 8.250 nan 0.000 0.438 85 I N 0.720 121.182 120.570 -0.180 0.000 2.394 85 I HA -0.221 3.949 4.170 0.000 0.000 0.251 85 I C 2.200 178.238 176.117 -0.131 0.000 1.136 85 I CA 0.749 61.903 61.300 -0.243 0.000 1.425 85 I CB -0.026 37.702 38.000 -0.453 0.000 1.079 85 I HN 0.094 nan 8.210 nan 0.000 0.425 86 R N 0.747 121.188 120.500 -0.098 0.000 2.096 86 R HA -0.077 4.263 4.340 0.000 0.000 0.235 86 R C 2.283 178.560 176.300 -0.038 0.000 1.127 86 R CA 1.009 57.070 56.100 -0.065 0.000 0.968 86 R CB -0.471 29.800 30.300 -0.048 0.000 0.861 86 R HN 0.389 nan 8.270 nan 0.000 0.440 87 R N 0.602 121.088 120.500 -0.025 0.000 2.081 87 R HA -0.042 4.298 4.340 0.000 0.000 0.235 87 R C 2.495 178.789 176.300 -0.011 0.000 1.131 87 R CA 0.877 56.972 56.100 -0.009 0.000 0.960 87 R CB -0.745 29.559 30.300 0.006 0.000 0.856 87 R HN 0.243 nan 8.270 nan 0.000 0.436 88 L N 1.080 122.293 121.223 -0.015 0.000 1.989 88 L HA -0.243 4.097 4.340 0.000 0.000 0.211 88 L C 2.968 179.824 176.870 -0.023 0.000 1.071 88 L CA 1.571 56.401 54.840 -0.016 0.000 0.749 88 L CB -0.651 41.394 42.059 -0.023 0.000 0.890 88 L HN 0.299 nan 8.230 nan 0.000 0.431 89 Q N 0.228 120.006 119.800 -0.036 0.000 2.118 89 Q HA -0.143 4.197 4.340 0.000 0.000 0.211 89 Q C 0.894 176.884 176.000 -0.017 0.000 0.998 89 Q CA 1.387 57.172 55.803 -0.030 0.000 0.872 89 Q CB -0.069 28.644 28.738 -0.042 0.000 0.925 89 Q HN 0.543 nan 8.270 nan 0.000 0.414 90 G N 0.558 109.348 108.800 -0.016 0.000 2.707 90 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 90 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 90 G C -0.932 173.962 174.900 -0.009 0.000 1.315 90 G CA -0.204 44.890 45.100 -0.011 0.000 0.832 90 G HN 0.497 nan 8.290 nan 0.000 0.573 91 N N -0.616 118.079 118.700 -0.008 0.000 2.453 91 N HA 0.202 4.942 4.740 0.000 0.000 0.253 91 N C 1.865 177.368 175.510 -0.012 0.000 1.252 91 N CA 0.660 53.706 53.050 -0.006 0.000 0.917 91 N CB 0.722 39.205 38.487 -0.006 0.000 1.117 91 N HN 0.578 nan 8.380 nan 0.000 0.442 92 T N 0.633 115.180 114.554 -0.012 0.000 2.867 92 T HA -0.133 4.217 4.350 0.000 0.000 0.268 92 T C 0.752 175.425 174.700 -0.046 0.000 1.057 92 T CA 0.805 62.888 62.100 -0.028 0.000 1.136 92 T CB -0.241 68.609 68.868 -0.030 0.000 0.874 92 T HN 0.511 nan 8.240 nan 0.000 0.466 93 N N 1.754 120.433 118.700 -0.035 0.000 2.422 93 N HA 0.163 4.903 4.740 0.000 0.000 0.264 93 N C -2.184 173.306 175.510 -0.033 0.000 1.063 93 N CA -2.367 50.659 53.050 -0.039 0.000 0.959 93 N CB 1.621 40.091 38.487 -0.028 0.000 1.087 93 N HN -0.127 nan 8.380 nan 0.000 0.483 94 P HA -0.127 nan 4.420 nan 0.000 0.218 94 P C 1.012 178.298 177.300 -0.024 0.000 1.146 94 P CA 1.175 64.256 63.100 -0.032 0.000 0.813 94 P CB 0.232 31.909 31.700 -0.038 0.000 0.778 95 L N -2.437 118.773 121.223 -0.022 0.000 2.552 95 L HA 0.036 4.376 4.340 0.000 0.000 0.227 95 L C 1.931 178.794 176.870 -0.012 0.000 1.146 95 L CA 0.961 55.791 54.840 -0.016 0.000 0.858 95 L CB -0.490 41.560 42.059 -0.014 0.000 0.969 95 L HN -0.000 nan 8.230 nan 0.000 0.451 96 A N -1.129 121.684 122.820 -0.013 0.000 2.242 96 A HA 0.132 4.453 4.320 0.000 0.000 0.205 96 A C 1.104 178.683 177.584 -0.009 0.000 1.353 96 A CA 0.100 52.132 52.037 -0.009 0.000 1.005 96 A CB 0.164 19.160 19.000 -0.007 0.000 1.127 96 A HN 0.282 nan 8.150 nan 0.000 0.498 97 S N 0.955 116.648 115.700 -0.012 0.000 2.552 97 S HA 0.485 4.956 4.470 0.000 0.000 0.289 97 S C 0.355 174.950 174.600 -0.009 0.000 1.304 97 S CA 0.023 58.216 58.200 -0.011 0.000 1.063 97 S CB 0.736 63.928 63.200 -0.014 0.000 0.848 97 S HN 1.195 nan 8.310 nan 0.000 0.499 98 A N 4.278 127.094 122.820 -0.007 0.000 2.363 98 A HA 0.612 4.932 4.320 0.000 0.000 0.270 98 A C -2.379 175.202 177.584 -0.006 0.000 1.121 98 A CA -2.030 50.003 52.037 -0.005 0.000 0.800 98 A CB -0.376 18.622 19.000 -0.004 0.000 1.052 98 A HN 0.673 nan 8.150 nan 0.000 0.493 99 P HA 0.235 nan 4.420 nan 0.000 0.262 99 P C 1.104 178.401 177.300 -0.005 0.000 1.182 99 P CA 1.954 65.050 63.100 -0.005 0.000 0.761 99 P CB 0.722 32.419 31.700 -0.005 0.000 0.795 100 G N 1.527 110.324 108.800 -0.005 0.000 2.307 100 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 100 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 100 G C 0.331 175.228 174.900 -0.004 0.000 1.005 100 G CA 0.195 45.292 45.100 -0.004 0.000 0.634 100 G HN 0.791 nan 8.290 nan 0.000 0.496 101 T N -0.447 114.104 114.554 -0.005 0.000 2.874 101 T HA 0.704 5.054 4.350 0.000 0.000 0.281 101 T C 1.782 176.477 174.700 -0.008 0.000 0.994 101 T CA -0.080 62.016 62.100 -0.007 0.000 1.015 101 T CB 1.629 70.492 68.868 -0.008 0.000 1.028 101 T HN 0.280 nan 8.240 nan 0.000 0.523 102 I N 0.522 121.087 120.570 -0.009 0.000 2.127 102 I HA -0.187 3.983 4.170 0.000 0.000 0.241 102 I C 3.056 179.169 176.117 -0.006 0.000 1.075 102 I CA 1.476 62.771 61.300 -0.008 0.000 1.334 102 I CB -0.405 37.590 38.000 -0.009 0.000 1.040 102 I HN 0.657 nan 8.210 nan 0.000 0.405 103 R N 0.650 121.146 120.500 -0.007 0.000 2.115 103 R HA -0.041 4.300 4.340 0.000 0.000 0.226 103 R C 2.454 178.748 176.300 -0.011 0.000 1.100 103 R CA 1.161 57.256 56.100 -0.009 0.000 0.980 103 R CB -0.618 29.676 30.300 -0.011 0.000 0.875 103 R HN 0.478 nan 8.270 nan 0.000 0.445 104 G N 1.269 110.063 108.800 -0.010 0.000 2.418 104 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 104 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 104 G C 0.857 175.752 174.900 -0.009 0.000 1.158 104 G CA 0.966 46.060 45.100 -0.010 0.000 0.771 104 G HN 0.215 nan 8.290 nan 0.000 0.545 105 D N -0.104 120.292 120.400 -0.008 0.000 2.240 105 D HA 0.076 4.716 4.640 0.000 0.000 0.206 105 D C 2.459 178.755 176.300 -0.007 0.000 0.963 105 D CA 0.510 54.506 54.000 -0.007 0.000 0.863 105 D CB 0.210 41.007 40.800 -0.006 0.000 0.973 105 D HN 0.375 nan 8.370 nan 0.000 0.501 106 L N -0.453 120.766 121.223 -0.007 0.000 2.685 106 L HA 0.373 4.713 4.340 0.000 0.000 0.235 106 L C 0.904 177.770 176.870 -0.007 0.000 1.070 106 L CA -0.123 54.713 54.840 -0.006 0.000 0.888 106 L CB 0.275 42.332 42.059 -0.004 0.000 1.203 106 L HN -0.189 nan 8.230 nan 0.000 0.499 107 A N 0.591 123.405 122.820 -0.010 0.000 2.306 107 A HA 0.489 4.810 4.320 0.000 0.000 0.314 107 A C -0.084 177.484 177.584 -0.026 0.000 1.164 107 A CA -0.120 51.906 52.037 -0.018 0.000 0.822 107 A CB 0.599 19.587 19.000 -0.020 0.000 1.130 107 A HN 0.204 nan 8.150 nan 0.000 0.496 108 N N 0.280 118.958 118.700 -0.035 0.000 2.466 108 N HA 0.247 4.987 4.740 0.000 0.000 0.272 108 N C -1.469 174.009 175.510 -0.054 0.000 1.455 108 N CA -0.022 53.006 53.050 -0.037 0.000 0.875 108 N CB 0.449 38.920 38.487 -0.027 0.000 1.372 108 N HN 0.768 nan 8.380 nan 0.000 0.492 109 D N -1.065 119.292 120.400 -0.072 0.000 2.747 109 D HA 0.148 4.788 4.640 0.000 0.000 0.218 109 D C 0.217 176.441 176.300 -0.126 0.000 1.230 109 D CA -0.553 53.386 54.000 -0.101 0.000 0.774 109 D CB 0.769 41.492 40.800 -0.127 0.000 1.667 109 D HN -0.020 nan 8.370 nan 0.000 0.499 110 I N 2.648 123.138 120.570 -0.134 0.000 2.454 110 I HA -0.081 4.089 4.170 0.000 0.000 0.254 110 I C 2.000 177.986 176.117 -0.218 0.000 1.156 110 I CA 1.022 62.229 61.300 -0.155 0.000 1.433 110 I CB 0.079 37.988 38.000 -0.151 0.000 1.082 110 I HN 0.423 nan 8.210 nan 0.000 0.432 111 R N 0.735 121.071 120.500 -0.274 0.000 2.087 111 R HA 0.056 4.396 4.340 0.000 0.000 0.213 111 R C 0.348 176.328 176.300 -0.533 0.000 1.137 111 R CA 0.170 56.040 56.100 -0.382 0.000 1.022 111 R CB 0.079 30.137 30.300 -0.403 0.000 0.920 111 R HN 0.270 nan 8.270 nan 0.000 0.451 112 E N 2.538 122.363 120.200 -0.624 0.000 1.775 112 E HA -0.002 4.348 4.350 0.000 0.000 0.266 112 E C -0.710 175.770 176.600 -0.199 0.000 1.191 112 E CA -0.044 55.989 56.400 -0.612 0.000 1.048 112 E CB 0.159 29.576 29.700 -0.472 0.000 1.081 112 E HN 0.435 nan 8.360 nan 0.000 0.434 113 N N 2.942 121.591 118.700 -0.085 0.000 2.291 113 N HA 0.120 4.860 4.740 0.000 0.000 0.244 113 N C 0.612 176.153 175.510 0.051 0.000 1.216 113 N CA -0.354 52.685 53.050 -0.020 0.000 0.879 113 N CB 0.170 38.636 38.487 -0.036 0.000 1.167 113 N HN 0.418 nan 8.380 nan 0.000 0.515 114 L N -1.841 119.450 121.223 0.112 0.000 3.737 114 L HA -0.272 4.068 4.340 0.000 0.000 0.370 114 L C 0.066 177.007 176.870 0.118 0.000 0.709 114 L CA 1.747 56.657 54.840 0.116 0.000 2.983 114 L CB -1.053 41.040 42.059 0.057 0.000 0.704 114 L HN 0.469 nan 8.230 nan 0.000 0.728 115 I N -0.918 119.717 120.570 0.109 0.000 2.607 115 I HA 0.418 4.588 4.170 0.000 0.000 0.290 115 I C -0.497 175.706 176.117 0.143 0.000 1.129 115 I CA -0.653 60.711 61.300 0.106 0.000 1.042 115 I CB 1.819 39.853 38.000 0.056 0.000 1.242 115 I HN 0.171 nan 8.210 nan 0.000 0.421 116 H N 6.712 125.826 119.070 0.074 0.000 2.472 116 H HA 0.852 5.408 4.556 0.000 0.000 0.335 116 H C -1.121 174.254 175.328 0.078 0.000 1.136 116 H CA -0.058 56.056 56.048 0.109 0.000 1.264 116 H CB 1.722 31.567 29.762 0.139 0.000 1.486 116 H HN 0.741 nan 8.280 nan 0.000 0.517 117 A N 3.080 125.488 122.820 -0.686 0.000 2.488 117 A HA 0.430 4.750 4.320 0.000 0.000 0.298 117 A C -0.624 176.635 177.584 -0.541 0.000 1.044 117 A CA -0.767 51.008 52.037 -0.438 0.000 0.693 117 A CB 1.213 20.103 19.000 -0.184 0.000 1.272 117 A HN 0.764 nan 8.150 nan 0.000 0.402 118 S N 1.131 116.720 115.700 -0.184 0.000 2.573 118 S HA 0.058 4.528 4.470 0.000 0.000 0.297 118 S C 0.868 175.445 174.600 -0.037 0.000 1.280 118 S CA 0.980 59.175 58.200 -0.009 0.000 1.061 118 S CB 0.377 63.621 63.200 0.073 0.000 0.812 118 S HN 0.824 nan 8.310 nan 0.000 0.500 119 D N 0.294 120.703 120.400 0.015 0.000 2.348 119 D HA 0.080 4.720 4.640 0.000 0.000 0.211 119 D C 0.612 176.926 176.300 0.023 0.000 0.998 119 D CA 0.288 54.299 54.000 0.019 0.000 0.873 119 D CB 0.048 40.880 40.800 0.054 0.000 0.925 119 D HN 0.436 nan 8.370 nan 0.000 0.524 120 S N -1.864 113.855 115.700 0.031 0.000 2.611 120 S HA 0.252 4.722 4.470 0.000 0.000 0.268 120 S C 0.489 175.110 174.600 0.034 0.000 1.156 120 S CA -0.883 57.335 58.200 0.029 0.000 0.817 120 S CB 1.334 64.552 63.200 0.031 0.000 1.122 120 S HN -0.127 nan 8.310 nan 0.000 0.466 121 E N 0.718 120.937 120.200 0.031 0.000 2.070 121 E HA -0.233 4.117 4.350 0.000 0.000 0.197 121 E C 0.877 177.501 176.600 0.041 0.000 1.004 121 E CA 2.298 58.718 56.400 0.035 0.000 0.805 121 E CB -0.327 29.391 29.700 0.030 0.000 0.744 121 E HN 0.718 nan 8.360 nan 0.000 0.451 122 D N 0.094 120.516 120.400 0.037 0.000 2.097 122 D HA -0.120 4.520 4.640 0.000 0.000 0.197 122 D C 2.136 178.463 176.300 0.045 0.000 0.984 122 D CA 1.512 55.534 54.000 0.036 0.000 0.826 122 D CB -0.599 40.217 40.800 0.028 0.000 0.973 122 D HN 0.108 nan 8.370 nan 0.000 0.460 123 S N 0.896 116.626 115.700 0.050 0.000 2.402 123 S HA -0.039 4.431 4.470 0.000 0.000 0.229 123 S C 2.145 176.799 174.600 0.089 0.000 1.021 123 S CA 0.900 59.136 58.200 0.061 0.000 0.974 123 S CB -0.531 62.711 63.200 0.070 0.000 0.800 123 S HN 0.347 nan 8.310 nan 0.000 0.484 124 A N 2.034 124.906 122.820 0.087 0.000 1.845 124 A HA 0.015 4.335 4.320 0.000 0.000 0.215 124 A C 2.422 180.072 177.584 0.111 0.000 1.195 124 A CA 1.727 53.827 52.037 0.105 0.000 0.616 124 A CB -1.279 17.767 19.000 0.076 0.000 0.832 124 A HN 0.390 nan 8.150 nan 0.000 0.443 125 V N 0.552 120.516 119.914 0.083 0.000 2.380 125 V HA -0.278 3.842 4.120 0.000 0.000 0.251 125 V C 2.333 178.482 176.094 0.092 0.000 1.063 125 V CA 2.505 64.853 62.300 0.080 0.000 1.055 125 V CB -0.855 31.003 31.823 0.057 0.000 0.657 125 V HN 0.565 nan 8.190 nan 0.000 0.455 126 D N -0.040 120.409 120.400 0.081 0.000 2.075 126 D HA -0.146 4.495 4.640 0.000 0.000 0.196 126 D C 2.289 178.649 176.300 0.101 0.000 0.985 126 D CA 1.510 55.550 54.000 0.067 0.000 0.834 126 D CB -0.130 40.694 40.800 0.040 0.000 0.987 126 D HN 0.526 nan 8.370 nan 0.000 0.452 127 E N -0.201 120.086 120.200 0.146 0.000 2.153 127 E HA -0.120 4.230 4.350 0.000 0.000 0.194 127 E C 2.346 179.201 176.600 0.423 0.000 0.988 127 E CA 0.409 56.974 56.400 0.275 0.000 0.811 127 E CB 0.020 29.915 29.700 0.325 0.000 0.746 127 E HN 0.362 nan 8.360 nan 0.000 0.466 128 I N 0.999 121.768 120.570 0.332 0.000 2.127 128 I HA -0.302 3.868 4.170 0.000 0.000 0.241 128 I C 2.666 179.007 176.117 0.373 0.000 1.075 128 I CA 1.470 63.002 61.300 0.387 0.000 1.334 128 I CB -0.406 37.738 38.000 0.240 0.000 1.040 128 I HN 0.150 nan 8.210 nan 0.000 0.405 129 S N 0.929 116.761 115.700 0.221 0.000 2.447 129 S HA -0.088 4.383 4.470 0.000 0.000 0.233 129 S C 1.911 176.572 174.600 0.100 0.000 1.006 129 S CA 0.583 58.879 58.200 0.160 0.000 0.957 129 S CB -0.594 62.663 63.200 0.095 0.000 0.773 129 S HN 0.369 nan 8.310 nan 0.000 0.507 130 I N 0.030 120.627 120.570 0.046 0.000 2.060 130 I HA -0.165 4.005 4.170 0.000 0.000 0.233 130 I C 2.327 178.306 176.117 -0.230 0.000 1.054 130 I CA 1.801 62.998 61.300 -0.172 0.000 1.318 130 I CB -0.651 37.132 38.000 -0.361 0.000 1.054 130 I HN 0.390 nan 8.210 nan 0.000 0.395 131 W N 0.195 121.459 121.300 -0.060 0.000 2.421 131 W HA -0.086 4.574 4.660 0.000 0.000 0.270 131 W C 0.362 176.572 176.519 -0.515 0.000 1.233 131 W CA 0.226 57.404 57.345 -0.278 0.000 1.226 131 W CB -0.333 28.907 29.460 -0.367 0.000 1.121 131 W HN -0.052 nan 8.180 nan 0.000 0.579 132 F N 0.202 120.325 119.950 0.288 0.000 2.824 132 F HA 0.369 4.897 4.527 0.000 0.000 0.375 132 F C -2.436 173.434 175.800 0.117 0.000 1.190 132 F CA -2.219 55.898 58.000 0.195 0.000 1.180 132 F CB 0.459 39.563 39.000 0.173 0.000 1.477 132 F HN -0.394 nan 8.300 nan 0.000 0.542 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.181 63.100 0.134 0.000 0.800 133 P CB 0.000 31.744 31.700 0.074 0.000 0.726